ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate

C17H14BrFN2O5 — CID 139690529

IUPACethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate
SMILESCCOC(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN2O5/c1-2-26-16(22)10-20(15-7-6-12(18)9-14(15)19)17(23)11-4-3-5-13(8-11)21(24)25/h3-9H,2,10H2,1H3
InChIKeyXJSMHJAZBOGNCS-UHFFFAOYSA-N
MW425.21 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate

ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate (PubChem CID 139690529) has the molecular formula C17H14BrFN2O5 and a molecular weight of 425.21 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate
PubChem CID139690529
Molecular FormulaC17H14BrFN2O5
Molecular Weight425.21 g/mol
Exact Mass424.01
IUPAC Nameethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate
SMILESCCOC(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN2O5/c1-2-26-16(22)10-20(15-7-6-12(18)9-14(15)19)17(23)11-4-3-5-13(8-11)21(24)25/h3-9H,2,10H2,1H3
InChIKeyXJSMHJAZBOGNCS-UHFFFAOYSA-N
XLogP3.71
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate (CID 139690529) is ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate is CCOC(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate?
The InChIKey is XJSMHJAZBOGNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O5/c1-2-26-16(22)10-20(15-7-6-12(18)9-14(15)19)17(23)11-4-3-5-13(8-11)21(24)25/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate?
ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate has a molecular weight of 425.21 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate is sourced from PubChem (CID 139690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).